ArticleJournal of chemical theory and computation2021
Chemically Accurate Vibrational Free Energies of Adsorption from Density Functional Theory Molecular Dynamics: Alkanes in Zeolites.
Article in Journal of chemical theory and computation, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed, 46 citations in OpenAlex.
- Optimization of Random Phase Approximation Calculations for Improved Energies of Molecules, Solids, and Surfaces.Journal of chemical theory and computation · 2026Article
- Interactions of Polar and Nonpolar Groups of Alcohols in Zeolite Pores.Journal of the American Chemical Society · 2025Article
- Accurate modeling of the potential energy surface of atmospheric molecular clusters boosted by neural networks.Environmental science. Advances · 2024Article
- Insights into kinetics, thermodynamics, and mechanisms of chemically activated sunflower stem biochar for removal of phenol and bisphenol-A from wastewater.Scientific reports · 2024Article
- Cation Dynamics as Structure Explorer in Hybrid Perovskites-The Case of MAPbICrystal growth & design · 2024Article
- Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations.ACS catalysis · 2023Review
- Vibrational Circular Dichroism from DFT Molecular Dynamics: The AWV Method.Journal of chemical theory and computation · 2022Article
- Toward Computing Accurate Free Energies in Heterogeneous Catalysis: a Case Study for Adsorbed Isobutene in H-ZSM-5.ACS physical chemistry Au · 2022Article
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Authors and funding
2 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We present a methodology to compute, at reduced computational cost, Gibbs free energies, enthalpies, and entropies of adsorption from molecular dynamics. We calculate vibrational partition functions from vibrational energies, which we obtain from the vibrational density of states by projection on the normal modes. The use of a set of well-chosen reference structures along the trajectories accounts for the anharmonicities of the modes. For the adsorption of methane, ethane, and propane in the H-CHA zeolite, we limit our treatment to a set of vibrational modes localized at the adsorption site (zeolitic OH group) and the alkane molecule interacting with it. Only two short trajectories (1-20 ps) are required to reach convergence (<1 kJ/mol) for the thermodynamic functions. The mean absolute deviations from the experimentally measured values are 2.6, 2.8, and 4.7 kJ/mol for the Gibbs free energy, the enthalpy, and the entropy term (-
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.